ethyl 2-[3-(3-bromophenoxy)propanoyl-ethylamino]acetate

C15H20BrNO4 — CID 61012247

IUPACethyl 2-[3-(3-bromophenoxy)propanoyl-ethylamino]acetate
SMILESCCOC(=O)CN(CC)C(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C15H20BrNO4/c1-3-17(11-15(19)20-4-2)14(18)8-9-21-13-7-5-6-12(16)10-13/h5-7,10H,3-4,8-9,11H2,1-2H3
InChIKeyBAJPXYXRKRBKCN-UHFFFAOYSA-N
MW358.23 g/mol
LogP2.63
Rot. Bonds8

About ethyl 2-[3-(3-bromophenoxy)propanoyl-ethylamino]acetate

ethyl 2-[3-(3-bromophenoxy)propanoyl-ethylamino]acetate (PubChem CID 61012247) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is ethyl 2-[3-(3-bromophenoxy)propanoyl-ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(3-bromophenoxy)propanoyl-ethylamino]acetate
PubChem CID61012247
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Nameethyl 2-[3-(3-bromophenoxy)propanoyl-ethylamino]acetate
SMILESCCOC(=O)CN(CC)C(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C15H20BrNO4/c1-3-17(11-15(19)20-4-2)14(18)8-9-21-13-7-5-6-12(16)10-13/h5-7,10H,3-4,8-9,11H2,1-2H3
InChIKeyBAJPXYXRKRBKCN-UHFFFAOYSA-N
XLogP2.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[ethyl-[3-(3-methylphenoxy)propanoyl]amino]acetate
CID 61022394
3-(3-bromophenoxy)-N,N-bis(2-methoxyethyl)propanamide
CID 55348926
2-[2-(3-bromophenoxy)ethyl-methylamino]-N,N-diethylacetamide
CID 60694299
ethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate
CID 54921404
N-(1-aminopropan-2-yl)-3-(3-bromophenoxy)-N-methylpropanamide
CID 119582539
2-(3-bromophenoxy)-N,N-diethylacetamide
CID 24689388
3-(3-aminophenoxy)-N-ethyl-N-(2-methylprop-2-enyl)propanamide
CID 61118042
3-(3-bromophenoxy)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)propanamide
CID 115902504
2-(3-bromophenoxy)ethyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 55603448
methyl 2-[3-(3,4-dimethylphenoxy)propanoyl-ethylamino]acetate
CID 61383505
ethyl 2-[ethyl-[3-(2-fluorophenoxy)propanoyl]amino]acetate
CID 61012668
2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid
CID 60832392

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-bromophenoxy)propanoyl-ethylamino]acetate?
The IUPAC name of ethyl 2-[3-(3-bromophenoxy)propanoyl-ethylamino]acetate (CID 61012247) is ethyl 2-[3-(3-bromophenoxy)propanoyl-ethylamino]acetate.
What is the SMILES notation for ethyl 2-[3-(3-bromophenoxy)propanoyl-ethylamino]acetate?
The canonical SMILES for ethyl 2-[3-(3-bromophenoxy)propanoyl-ethylamino]acetate is CCOC(=O)CN(CC)C(=O)CCOc1cccc(Br)c1.
What is the InChIKey of ethyl 2-[3-(3-bromophenoxy)propanoyl-ethylamino]acetate?
The InChIKey is BAJPXYXRKRBKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-3-17(11-15(19)20-4-2)14(18)8-9-21-13-7-5-6-12(16)10-13/h5-7,10H,3-4,8-9,11H2,1-2H3.
What are the key properties of ethyl 2-[3-(3-bromophenoxy)propanoyl-ethylamino]acetate?
ethyl 2-[3-(3-bromophenoxy)propanoyl-ethylamino]acetate has a molecular weight of 358.23 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-bromophenoxy)propanoyl-ethylamino]acetate is sourced from PubChem (CID 61012247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).